#------------------------------------------------------------------------------
#$Date: 2016-03-26 21:12:15 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180470 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/39/7213951.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7213951
loop_
_publ_author_name
'Fan, Liming'
'Zhang, Xiutang'
'Zhang, Wei'
'Ding, Yuanshuai'
'Fan, Weiliu'
'Sun, Liming'
'Zhao, Xian'
_publ_section_title
;
 Syntheses, structures, and properties of a series of 2D and 3D
 coordination polymers based on trifunctional pyridinedicarboxylate and
 different (bis)imidazole bridging ligands
;
_journal_issue                   11
_journal_name_full               CrystEngComm
_journal_page_first              2144
_journal_paper_doi               10.1039/c3ce42203h
_journal_volume                  16
_journal_year                    2014
_chemical_formula_moiety         'C28 H20 Cu N3 O5'
_chemical_formula_sum            'C28 H20 Cu N3 O5'
_chemical_formula_weight         542.01
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 115.7120(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   26.386(2)
_cell_length_b                   11.3957(10)
_cell_length_c                   17.5666(19)
_cell_measurement_reflns_used    1107
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      20.64
_cell_measurement_theta_min      2.56
_cell_volume                     4759.1(8)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0804
_diffrn_reflns_av_sigmaI/netI    0.0991
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            12024
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.71
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.964
_exptl_absorpt_correction_T_max  0.9269
_exptl_absorpt_correction_T_min  0.7946
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.513
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2224
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.914
_refine_diff_density_min         -0.524
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     340
_refine_ls_number_reflns         4185
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.999
_refine_ls_R_factor_all          0.1123
_refine_ls_R_factor_gt           0.0634
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1100P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1649
_refine_ls_wR_factor_ref         0.1987
_reflns_number_gt                2576
_reflns_number_total             4185
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce42203h.txt
_cod_data_source_block           z
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/current/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7213951
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
C1 C 0.3593(2) 0.9948(5) 0.9133(4) 0.0268(13) Uani 1 1 d .
C2 C 0.3115(2) 0.9728(5) 0.8286(4) 0.0279(14) Uani 1 1 d .
C3 C 0.2664(3) 0.9012(6) 0.8205(4) 0.0404(17) Uani 1 1 d .
H3 H 0.2670 0.8634 0.8678 0.049 Uiso 1 1 calc R
C4 C 0.2214(3) 0.8860(6) 0.7440(4) 0.0417(17) Uani 1 1 d .
H4 H 0.1913 0.8400 0.7403 0.050 Uiso 1 1 calc R
C5 C 0.2197(2) 0.9387(5) 0.6707(4) 0.0291(14) Uani 1 1 d .
C6 C 0.2637(3) 1.0101(6) 0.6795(4) 0.0371(16) Uani 1 1 d .
H6 H 0.2630 1.0483 0.6323 0.044 Uiso 1 1 calc R
C7 C 0.3087(3) 1.0267(6) 0.7567(4) 0.0368(16) Uani 1 1 d .
H7 H 0.3380 1.0753 0.7605 0.044 Uiso 1 1 calc R
C8 C 0.1709(2) 0.9221(5) 0.5870(3) 0.0279(14) Uani 1 1 d .
C9 C 0.1360(3) 0.8253(5) 0.5715(4) 0.0347(15) Uani 1 1 d .
H9 H 0.1442 0.7715 0.6151 0.042 Uiso 1 1 calc R
C10 C 0.0798(3) 0.8813(5) 0.4363(4) 0.0345(15) Uani 1 1 d .
H10 H 0.0486 0.8676 0.3853 0.041 Uiso 1 1 calc R
C11 C 0.1114(2) 0.9815(5) 0.4433(4) 0.0306(14) Uani 1 1 d .
C12 C 0.1573(3) 1.0000(5) 0.5205(4) 0.0325(14) Uani 1 1 d .
H12 H 0.1794 1.0664 0.5278 0.039 Uiso 1 1 calc R
C13 C 0.0960(3) 1.0652(5) 0.3722(4) 0.0313(14) Uani 1 1 d .
C14 C 0.0757(3) 1.0290(6) 0.2897(4) 0.0358(15) Uani 1 1 d .
H14 H 0.0728 0.9490 0.2780 0.043 Uiso 1 1 calc R
C15 C 0.0593(2) 1.1074(5) 0.2234(4) 0.0330(15) Uani 1 1 d .
H15 H 0.0460 1.0797 0.1683 0.040 Uiso 1 1 calc R
C16 C 0.0627(2) 1.2274(5) 0.2385(3) 0.0280(14) Uani 1 1 d .
C17 C 0.0838(3) 1.2659(6) 0.3217(4) 0.0351(15) Uani 1 1 d .
H17 H 0.0863 1.3461 0.3327 0.042 Uiso 1 1 calc R
C18 C 0.1009(3) 1.1879(6) 0.3883(4) 0.0384(16) Uani 1 1 d .
H18 H 0.1157 1.2156 0.4435 0.046 Uiso 1 1 calc R
C19 C 0.0421(2) 1.3155(6) 0.1674(4) 0.0305(14) Uani 1 1 d .
C20 C -0.0576(3) 0.8131(6) 0.4301(4) 0.0425(17) Uani 1 1 d .
H20 H -0.0447 0.8556 0.4802 0.051 Uiso 1 1 calc R
C21 C -0.1019(3) 0.8420(6) 0.3584(4) 0.0428(17) Uani 1 1 d .
H21 H -0.1250 0.9071 0.3495 0.051 Uiso 1 1 calc R
C22 C -0.0649(3) 0.6804(5) 0.3401(4) 0.0336(15) Uani 1 1 d .
H22 H -0.0589 0.6138 0.3145 0.040 Uiso 1 1 calc R
C23 C -0.1482(2) 0.7528(5) 0.2142(4) 0.0291(14) Uani 1 1 d .
C24 C -0.1413(3) 0.6819(6) 0.1561(4) 0.0418(17) Uani 1 1 d .
H24 H -0.1095 0.6348 0.1726 0.050 Uiso 1 1 calc R
C25 C -0.1814(3) 0.6807(6) 0.0737(4) 0.0406(17) Uani 1 1 d .
H25 H -0.1764 0.6302 0.0360 0.049 Uiso 1 1 calc R
C26 C -0.2288(2) 0.7509(5) 0.0440(3) 0.0290(14) Uani 1 1 d .
C27 C -0.2338(3) 0.8216(6) 0.1040(4) 0.050(2) Uani 1 1 d .
H27 H -0.2650 0.8702 0.0876 0.060 Uiso 1 1 calc R
C28 C -0.1944(3) 0.8237(7) 0.1877(4) 0.053(2) Uani 1 1 d .
H28 H -0.1994 0.8734 0.2258 0.064 Uiso 1 1 calc R
Cu1 Cu 0.03831(3) 0.64363(6) 0.50218(4) 0.0281(3) Uani 1 1 d .
N1 N 0.0913(2) 0.8039(4) 0.4981(3) 0.0327(12) Uani 1 1 d .
N2 N -0.0341(2) 0.7107(4) 0.4187(3) 0.0308(12) Uani 1 1 d .
N3 N -0.10662(19) 0.7583(4) 0.3011(3) 0.0302(12) Uani 1 1 d .
O1 O 0.39576(17) 1.0685(4) 0.9120(2) 0.0390(11) Uani 1 1 d .
O2 O 0.36186(19) 0.9440(4) 0.9772(3) 0.0513(13) Uani 1 1 d .
O3 O 0.03801(18) 1.4194(4) 0.1863(3) 0.0392(11) Uani 1 1 d .
O4 O 0.02912(17) 1.2750(4) 0.0947(2) 0.0367(11) Uani 1 1 d .
O5 O 0.04529(18) 0.5485(4) 0.4137(3) 0.0406(11) Uani 1 1 d D
H1W H 0.0733(11) 0.506(3) 0.431(5) 0.080 Uiso 1 1 d D
H2W H 0.0158(11) 0.514(4) 0.403(5) 0.080 Uiso 1 1 d D
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O2 C1 O1 125.1(5) . .
O2 C1 C2 120.9(5) . .
O1 C1 C2 114.0(5) . .
C7 C2 C3 117.6(5) . .
C7 C2 C1 121.6(5) . .
C3 C2 C1 120.8(5) . .
C4 C3 C2 120.8(6) . .
C4 C3 H3 119.6 . .
C2 C3 H3 119.6 . .
C3 C4 C5 121.2(6) . .
C3 C4 H4 119.4 . .
C5 C4 H4 119.4 . .
C6 C5 C4 117.5(5) . .
C6 C5 C8 120.9(5) . .
C4 C5 C8 121.5(5) . .
C7 C6 C5 121.4(6) . .
C7 C6 H6 119.3 . .
C5 C6 H6 119.3 . .
C2 C7 C6 121.5(6) . .
C2 C7 H7 119.3 . .
C6 C7 H7 119.3 . .
C9 C8 C12 116.0(5) . .
C9 C8 C5 120.7(5) . .
C12 C8 C5 123.3(5) . .
N1 C9 C8 124.5(6) . .
N1 C9 H9 117.8 . .
C8 C9 H9 117.8 . .
N1 C10 C11 124.0(5) . .
N1 C10 H10 118.0 . .
C11 C10 H10 118.0 . .
C10 C11 C12 116.6(5) . .
C10 C11 C13 121.4(5) . .
C12 C11 C13 122.0(6) . .
C11 C12 C8 121.6(6) . .
C11 C12 H12 119.2 . .
C8 C12 H12 119.2 . .
C14 C13 C18 117.7(5) . .
C14 C13 C11 122.4(6) . .
C18 C13 C11 119.9(5) . .
C13 C14 C15 122.2(6) . .
C13 C14 H14 118.9 . .
C15 C14 H14 118.9 . .
C14 C15 C16 120.3(6) . .
C14 C15 H15 119.8 . .
C16 C15 H15 119.8 . .
C17 C16 C15 118.4(5) . .
C17 C16 C19 119.7(5) . .
C15 C16 C19 121.8(5) . .
C18 C17 C16 121.5(6) . .
C18 C17 H17 119.3 . .
C16 C17 H17 119.3 . .
C17 C18 C13 119.8(6) . .
C17 C18 H18 120.1 . .
C13 C18 H18 120.1 . .
O3 C19 O4 127.0(5) . .
O3 C19 C16 117.0(5) . .
O4 C19 C16 116.0(6) . .
C21 C20 N2 109.7(6) . .
C21 C20 H20 125.2 . .
N2 C20 H20 125.2 . .
C20 C21 N3 106.8(6) . .
C20 C21 H21 126.6 . .
N3 C21 H21 126.6 . .
N2 C22 N3 111.0(5) . .
N2 C22 H22 124.5 . .
N3 C22 H22 124.5 . .
C28 C23 C24 118.7(6) . .
C28 C23 N3 119.4(6) . .
C24 C23 N3 121.8(5) . .
C23 C24 C25 119.9(6) . .
C23 C24 H24 120.0 . .
C25 C24 H24 120.0 . .
C24 C25 C26 123.3(6) . .
C24 C25 H25 118.4 . .
C26 C25 H25 118.3 . .
C27 C26 C25 114.9(5) . .
C27 C26 C26 122.4(7) . 7_465
C25 C26 C26 122.8(7) . 7_465
C26 C27 C28 123.1(6) . .
C26 C27 H27 118.5 . .
C28 C27 H27 118.5 . .
C23 C28 C27 120.1(6) . .
C23 C28 H28 120.0 . .
C27 C28 H28 120.0 . .
O1 Cu1 O4 87.52(17) 4_546 6_576
O1 Cu1 O5 90.61(17) 4_546 .
O4 Cu1 O5 174.43(19) 6_576 .
O1 Cu1 N2 173.97(19) 4_546 .
O4 Cu1 N2 90.26(18) 6_576 .
O5 Cu1 N2 91.08(19) . .
O1 Cu1 N1 91.27(18) 4_546 .
O4 Cu1 N1 86.92(18) 6_576 .
O5 Cu1 N1 98.36(19) . .
N2 Cu1 N1 94.21(19) . .
C10 N1 C9 117.4(5) . .
C10 N1 Cu1 128.4(4) . .
C9 N1 Cu1 113.9(4) . .
C22 N2 C20 105.3(5) . .
C22 N2 Cu1 129.4(4) . .
C20 N2 Cu1 124.7(4) . .
C22 N3 C21 107.2(5) . .
C22 N3 C23 125.9(5) . .
C21 N3 C23 126.9(5) . .
C1 O1 Cu1 134.5(4) . 4_556
C19 O4 Cu1 125.9(4) . 6_575
Cu1 O5 H1W 114(5) . .
Cu1 O5 H2W 92(5) . .
H1W O5 H2W 114.5(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O2 1.238(7) .
C1 O1 1.285(7) .
C1 C2 1.497(7) .
C2 C7 1.377(8) .
C2 C3 1.399(8) .
C3 C4 1.364(8) .
C3 H3 0.9300 .
C4 C5 1.403(8) .
C4 H4 0.9300 .
C5 C6 1.371(8) .
C5 C8 1.488(7) .
C6 C7 1.374(8) .
C6 H6 0.9300 .
C7 H7 0.9300 .
C8 C9 1.386(8) .
C8 C12 1.384(8) .
C9 N1 1.339(7) .
C9 H9 0.9300 .
C10 N1 1.327(7) .
C10 C11 1.388(8) .
C10 H10 0.9300 .
C11 C12 1.388(8) .
C11 C13 1.481(8) .
C12 H12 0.9300 .
C13 C14 1.373(8) .
C13 C18 1.422(9) .
C14 C15 1.380(8) .
C14 H14 0.9300 .
C15 C16 1.389(8) .
C15 H15 0.9300 .
C16 C17 1.390(8) .
C16 C19 1.508(8) .
C17 C18 1.380(8) .
C17 H17 0.9300 .
C18 H18 0.9300 .
C19 O3 1.246(7) .
C19 O4 1.259(7) .
C20 C21 1.335(9) .
C20 N2 1.377(8) .
C20 H20 0.9300 .
C21 N3 1.352(7) .
C21 H21 0.9300 .
C22 N2 1.310(7) .
C22 N3 1.347(7) .
C22 H22 0.9300 .
C23 C28 1.365(9) .
C23 C24 1.374(8) .
C23 N3 1.444(7) .
C24 C25 1.373(8) .
C24 H24 0.9300 .
C25 C26 1.383(8) .
C25 H25 0.9300 .
C26 C27 1.377(9) .
C26 C26 1.464(11) 7_465
C27 C28 1.383(8) .
C27 H27 0.9300 .
C28 H28 0.9300 .
Cu1 O1 1.938(4) 4_546
Cu1 O4 1.975(4) 6_576
Cu1 O5 1.968(4) .
Cu1 N2 1.988(5) .
Cu1 N1 2.320(5) .
O1 Cu1 1.938(4) 4_556
O4 Cu1 1.975(4) 6_575
O5 H1W 0.8203(19) .
O5 H2W 0.820(4) .
